hi?NWChem developer:
I installed NWChem6.3 on my computer, which equipped with two 6-way CPUs(Intel E5-2620)?64G memory and Tesla K20 GPU.
I was succeed in compiled but when I run it, an error occured.
1. The environment:
1) CUDA6.0 2)mpich3.0.4
2. My configurations in .bashrc:
export USE_MPI=y
export USE_MPIF=y
export MPI_LOC=/opt/mpich
export MPI_LIB=$MPI_LOC/lib
export MPI_INCLUDE=$MPI_LOC/include
export LIBMPI="-lmpich -lopa -lmpl -lrt -lpthread"
export NWCHEM_TOP=/home/tester/nwchem-6.3.revision2-src.2013-10-17
export NWCHEM_TARGET=LINUX64
export ARMCI_NETWORK=MPI2
export NWCHEM_MODULES=all
export LARGE_FILES=TRUE
export USE_NOFSCHECK=TRUE
export TCE_CUDA=Y
export CUDA_LIBS="-L/usr/local/cuda/lib64 -lcudart -lcublas"
export CUDA_FLAGS="-arch sm_35"
export CUDA_INCLUDE="-I. -I/usr/local/cuda/include"
export CUDA=nvcc
3. The compiling step:
cd ~/nwchem-6.3.revision2-src.2013-10-17/src
make nwchem_config
make
4. The run step
cd ~/nwchem-6.3.revision2-src.2013-10-17/examples/qmd
mpirun -np 2 ../../bin/LINUX64/nwchem h2o_scf.nw
5. The error:
...........
Sum of atomic energies: -74.71095592
geom_cart_set: too few centers 0 geometry
Failed to initialize geom 0
There is an error related to the specified geometry
............
1:1:Failed to initialize geom:: -1
(rank:1 hostname:tester-5 pid:2857):ARMCI DASSERT fail.
../../ga-5-2/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Last System Error Message from Task 1:: Illegal seek
application called MPI_Abort(comm=0x8400004, -1) - process 1
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